Date Posted:
Product: Chem3D
Product: Chem3D
Problem:
How do I get HOMO/LUMO values on specific atoms?
Solution:
The HOMO/LUMO values can be obtained in two ways.
1. Do a MOPAC calculation in Chem3D and select Molecular Surfaces property and use the Molecular Orbitals dialog box to get the energy levels for all the orbitals.
2. The HOMO and LUMO are printed in the MOPAC .log files along with other information. The .log file can be found in your CSMopacOutput folder which is usually found in the Windows\Temp folder (Desktop for Mac users).